We have examined the atomic dynamics of the brittle fracture process in amorphous silica using molecular dynamics. Under strain, extensive atomic restructuring occur in the vicinity of voids leading to the formation of 2membered (2-M) silica rings that are much different than the open network structure of the bulk. The sequence of events that lead to the formation of the 2-M rings was character...

Correction In the original version of this article [1], the sizes of the simulated graphene models with different aspect ratios were not listed. Here, we add Table one (Table 1 here) to illustrate the sizes of rectangular graphene films simulated in the article [1]. In addition, there is a typo in the Acknowledgements section of the origin version of this article [1]. The right one is given in ...

We first review earlier work in which we computed the first-principles structural, vibrational, and lattice dielectric properties of the cubic, tetragonal, and monoclinic phases of ZrO2 and HfO2. We then discuss two approaches to the construction of realistic models of amorphous ZrO2: a bmelt-and-quenchQ ab-initio molecular dynamics approach, and an bactivation–relaxation techniqueQ. The struct...

The molecular dynamics technique is used to study the spectral response of a polyethylene chain in a crystal environment under a mechanical deformation. The MUSIC method, which was previously shown to accurately compute dispersion curves from the time-dependent structure factor, is used. A complete characterization of frequency shifts is presented for various lamellar thickness, temperatures, s...

We study the motion of strongly inelastic particles in a narrow vibrating tube using molecular dynamics simulation. At low frequency of the vibration, we observe qualitative changes of the motion, as the depth of the pile increases. The center of mass of the particle cloud can be described by a superposition of modes of different frequencies. For certain values of the depth, a single mode domin...

We simulate penetration of large projectiles into dry granular media using two-dimensional soft particle molecular dynamics. We systematically vary the physical parameters of the projectile (density, size, impact energy). Our results confirm the recently observed scaling of the crater depth with impact energy as observed by Uehara et al. (2003) and the effect of constant deceleration of the bal...

Figure S1 α-helical propensities in KID using RX-DMD. RX-DMD simulations using 8 replicas were performed for all the experimentally investigated proteins with PresMo, collected in the review of Lee et al.[1] α-helical propensities of the conformational ensembles at each simulation temperature were determined and plotted as described in Methods. KID is shown as an example, while the results for ...

Stephen W. T. Price,1 Nicholas Zonias,1 Chris-Kriton Skylaris,1 Timothy I. Hyde,2 Bruce Ravel,3,* and Andrea E. Russell1,† 1School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom 2Johnson Matthey Technology Centre, Blounts Court, Sonning Common, Reading RG4 9NH, United Kingdom 3National Institute of Standards and Technology, 100 Bureau Drive MS 8520, Ga...